| 66 |
|
double rcut_arg; /**< @brief cutoff radius (rcut). */ |
| 67 |
|
char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */ |
| 68 |
|
const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */ |
| 69 |
+ |
double thetacut_arg; /**< @brief cutoff angle (thetacut). */ |
| 70 |
+ |
char * thetacut_orig; /**< @brief cutoff angle (thetacut) original value given at command line. */ |
| 71 |
+ |
const char *thetacut_help; /**< @brief cutoff angle (thetacut) help description. */ |
| 72 |
|
double dz_arg; /**< @brief slab width (dz). */ |
| 73 |
|
char * dz_orig; /**< @brief slab width (dz) original value given at command line. */ |
| 74 |
|
const char *dz_help; /**< @brief slab width (dz) help description. */ |
| 153 |
|
const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
| 154 |
|
const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */ |
| 155 |
|
const char *surfDiffusion_help; /**< @brief X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description. */ |
| 156 |
+ |
const char *hbond_help; /**< @brief Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help description. */ |
| 157 |
|
|
| 158 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 159 |
|
unsigned int version_given ; /**< @brief Whether version was given. */ |
| 166 |
|
unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */ |
| 167 |
|
unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */ |
| 168 |
|
unsigned int rcut_given ; /**< @brief Whether rcut was given. */ |
| 169 |
+ |
unsigned int thetacut_given ; /**< @brief Whether thetacut was given. */ |
| 170 |
|
unsigned int dz_given ; /**< @brief Whether dz was given. */ |
| 171 |
|
unsigned int length_given ; /**< @brief Whether length was given. */ |
| 172 |
|
unsigned int zlength_given ; /**< @brief Whether zlength was given. */ |
| 217 |
|
unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ |
| 218 |
|
unsigned int multipole_given ; /**< @brief Whether multipole was given. */ |
| 219 |
|
unsigned int surfDiffusion_given ; /**< @brief Whether surfDiffusion was given. */ |
| 220 |
+ |
unsigned int hbond_given ; /**< @brief Whether hbond was given. */ |
| 221 |
|
|
| 222 |
+ |
char **inputs ; /**< @brief unamed options (options without names) */ |
| 223 |
+ |
unsigned inputs_num ; /**< @brief unamed options number */ |
| 224 |
|
int staticProps_group_counter; /**< @brief Counter for group staticProps */ |
| 225 |
|
} ; |
| 226 |
|
|
